Solid state NMR sideband shape simulations for any spinning angle and speed. First order calculation of residual dipolar coupling to quadrupolar nuclei.
A simple procedure is described which can be used to simulate solid state NMR sideband shapes for samples rotating at any angle and speed, when a combination of chemical shift anisotropy and dipolar coupling between spin-1/2 and quadrupolar nuclei occurs. The use of Herzfeld-Berger equations for computing individual sideband intensities is coupled to first order perturbation calculation of dipolar coupling effects. The present method can be easily and efficiently implemented on a desktop computer (source code is provided).
Olivieri
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Departamento de Química Analítica, Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario, Argentina. aolivier@fbioyf.unr.edu.ar
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008432:Mathematical Computing